5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide

C24H25F2N3O4 — CID 118475895

IUPAC5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)NCc3ccc(F)cc3F)c([C@H](C)N)o2)cc1OCC1CC1
InChIInChI=1S/C24H25F2N3O4/c1-13(27)22-21(23(30)28-11-16-5-7-17(25)10-18(16)26)29-24(33-22)15-6-8-19(31-2)20(9-15)32-12-14-3-4-14/h5-10,13-14H,3-4,11-12,27H2,1-2H3,(H,28,30)/t13-/m0/s1
InChIKeyOTFPVPUYKINUNX-ZDUSSCGKSA-N
MW457.48 g/mol
LogP4.37
Rot. Bonds9

About 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide

5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide (PubChem CID 118475895) has the molecular formula C24H25F2N3O4 and a molecular weight of 457.48 g/mol. Its IUPAC name is 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
PubChem CID118475895
Molecular FormulaC24H25F2N3O4
Molecular Weight457.48 g/mol
Exact Mass457.18
IUPAC Name5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)NCc3ccc(F)cc3F)c([C@H](C)N)o2)cc1OCC1CC1
InChIInChI=1S/C24H25F2N3O4/c1-13(27)22-21(23(30)28-11-16-5-7-17(25)10-18(16)26)29-24(33-22)15-6-8-19(31-2)20(9-15)32-12-14-3-4-14/h5-10,13-14H,3-4,11-12,27H2,1-2H3,(H,28,30)/t13-/m0/s1
InChIKeyOTFPVPUYKINUNX-ZDUSSCGKSA-N
XLogP4.37
TPSA99.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 174981278
5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(2,2-difluoroethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide;hydrochloride
CID 175332360
[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]methyl carbamate
CID 174983024
5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-N-[(3,5-dichloro-4-pyridinyl)methyl]-1,3-oxazole-4-carboxamide
CID 174983120
5-(1-aminoethyl)-2-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 174983194
5-(1-aminoethyl)-2-[3-[5-(cyclopropylmethylamino)-5-oxopentoxy]-4-(difluoromethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 174981378
5-(1-azidoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 175332114
5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,6-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 118475903
5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-N-methyl-1,3-oxazole-4-carboxamide;hydrochloride
CID 174981688
methyl 2-[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]amino]-2-(2,4-difluorophenyl)acetate;hydrochloride
CID 174981327
methyl 2-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]amino]-2-(2,4-difluorophenyl)acetate;hydrochloride
CID 174981325
5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-N-(3,5-dichloro-4-pyridinyl)-1,3-oxazole-4-carboxamide
CID 118475859

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide (CID 118475895) is 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide is COc1ccc(-c2nc(C(=O)NCc3ccc(F)cc3F)c([C@H](C)N)o2)cc1OCC1CC1.
What is the InChIKey of 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is OTFPVPUYKINUNX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H25F2N3O4/c1-13(27)22-21(23(30)28-11-16-5-7-17(25)10-18(16)26)29-24(33-22)15-6-8-19(31-2)20(9-15)32-12-14-3-4-14/h5-10,13-14H,3-4,11-12,27H2,1-2H3,(H,28,30)/t13-/m0/s1.
What are the key properties of 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide?
5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 457.48 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 118475895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).